return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy

Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CCSD(T)/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0529678     -94.4092578     0.3562900     0.0000000 94.4092578
cm-1   7701.2     8447.4     -746.2      
eV -2559.311 0.955 -2558.357 -2569.007 1.047 -2567.959 9.695 -0.093 9.603 0.000 2569.007
A scaling factor of 0.9647 was used for the vibrational zero-point energy (VZPE).